3-[2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-4-pyridinyl]-3-(dimethylamino)butanoic acid

C47H80N2O4 — CID 175132471

About 3-[2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-4-pyridinyl]-3-(dimethylamino)butanoic acid

3-[2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-4-pyridinyl]-3-(dimethylamino)butanoic acid (PubChem CID 175132471) has the molecular formula C47H80N2O4 and a molecular weight of 737.17 g/mol. Its IUPAC name is 3-[2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-4-pyridinyl]-3-(dimethylamino)butanoic acid.

Molecular Properties

• Compound Name: 3-[2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-4-pyridinyl]-3-(dimethylamino)butanoic acid
• PubChem CID: 175132471
• Molecular Formula: C47H80N2O4
• Molecular Weight: 737.17 g/mol
• Exact Mass: 736.61
• IUPAC Name: 3-[2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-4-pyridinyl]-3-(dimethylamino)butanoic acid
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCOc1cc(C(C)(CC(=O)O)N(C)C)cc(OCCCCCCCC/C=C\C/C=C\CCCCC)n1
• InChI: InChI=1S/C47H80N2O4/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-52-44-40-43(47(3,49(4)5)42-46(50)51)41-45(48-44)53-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,40-41H,6-13,18-19,24-39,42H2,1-5H3,(H,50,51)/b16-14-,17-15-,22-20-,23-21-
• InChIKey: XOIGWVRJNPJHBU-ZPPAUJSGSA-N
• XLogP: 13.72
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 36
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.17
LogP ≤ 5	13.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-4-pyridinyl]-3-(dimethylamino)butanoic acid?

The IUPAC name of 3-[2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-4-pyridinyl]-3-(dimethylamino)butanoic acid (CID 175132471) is 3-[2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-4-pyridinyl]-3-(dimethylamino)butanoic acid.

What is the SMILES notation for 3-[2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-4-pyridinyl]-3-(dimethylamino)butanoic acid?

The canonical SMILES for 3-[2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-4-pyridinyl]-3-(dimethylamino)butanoic acid is CCCCC/C=C\C/C=C\CCCCCCCCOc1cc(C(C)(CC(=O)O)N(C)C)cc(OCCCCCCCC/C=C\C/C=C\CCCCC)n1.

What is the InChIKey of 3-[2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-4-pyridinyl]-3-(dimethylamino)butanoic acid?

The InChIKey is XOIGWVRJNPJHBU-ZPPAUJSGSA-N. The full InChI is InChI=1S/C47H80N2O4/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-52-44-40-43(47(3,49(4)5)42-46(50)51)41-45(48-44)53-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,40-41H,6-13,18-19,24-39,42H2,1-5H3,(H,50,51)/b16-14-,17-15-,22-20-,23-21-.

What are the key properties of 3-[2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-4-pyridinyl]-3-(dimethylamino)butanoic acid?

3-[2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-4-pyridinyl]-3-(dimethylamino)butanoic acid has a molecular weight of 737.17 g/mol, XLogP of 13.72, 36 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-4-pyridinyl]-3-(dimethylamino)butanoic acid is sourced from PubChem (CID 175132471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).